J. Daudey

发表

The electronic spectrum of AgCl2: ab initio benchmark versus density-functional theory calculations on the lowest ligand-field states including spin-orbit effects.

R. Poteau, A. Ramírez-Solís, J. Daudey, 2006, The Journal of chemical physics.

Theoretical studies of the actinides: method calibration for the UO22+ and PuO22+ ions

T. Saue, J. Heully, C. Marsden, 1999 .

Many‐body perturbation calculation on Be using a multiconfiguration model space and an intermediate Hamiltonian

J. Heully, J. Daudey, 1988 .

Spectroscopic and theoretical studies of the excited states of fenofibric acid and ketoprofen in relation with their photosensitizing properties

E. Amouyal, R. Poteau, J. Daudey, 2000 .

Reliability of one‐electron approaches in chemisorption cluster model studies: Role of core‐polarization and core–valence correlation effects

F. Illas, J. Ricart, J. Rubio, 1990 .

One‐center expansion for pseudopotential matrix elements

M. Pélissier, J. P. Daudey, N. Komiha, 1988 .

Analysis of the CIPSI/DCCI approach to characterize the HF and F2 single bond

M. Merchán, I. Nebot-Gil, J. Daudey, 1990 .

Adiabatic and diabatic representations of potential energy curves for the (NaRb)+ system

M. Albertí, A. Aguilar, J. Lucas, 1996 .

Extended gaussian-type valence basis sets for calculations involving non-empirical core pseudopotentials

B. Silvi, C. Mijoule, M. Pélissier, 1988 .

Nuclear magnetic resonance spectroscopy applied to Li+ complexation by small ligands: An ab initio and experimental study of 7Li chemical shifts

J. F. Hinton, C. Giessner-Prettre, A. Pullman, 1980 .

Magnetic model for alkali and noble metals: From diatoms to the solid state

J. Malrieu, D. Maynau, J. Daudey, 1984 .

Ab initio quantum mechanical calculations of the magnetic shielding tensor of phosphorus-31 of the phosphate group

B. Pullman, C. Giessner-Prettre, J. Daudey, 1979 .

Theoretical determination of spectral lines for the Zn atom and the ZnH molecule

C. Jamorski, C. Teichteil, J. Daudey, 1994 .

Possible contribution of organometallic species in the solar system ices. Reactivity and spectroscopy

P. Marty, A. Klotz, J. Mascetti, 1996 .

Contribution of metal-bonded polycyclic aromatic hydrocarbons to the interstellar depletion.

P. Marty, A. Klotz, G. Serra, 1995 .

Diabatic research of resonant states in MO-CI calculations of negative ions

J. Malrieu, N. Komiha, J. Daudey, 1987 .

Quantum chemistry-based interpretations on the lowest triplet state of luminescent lanthanides complexes. Part 1. Relation between the triplet state energy of hydroxamate complexes and their luminescence properties.

R. Poteau, L. Maron, J. Azéma, 2004, Dalton transactions.

Nonperturbative method for core–valence correlation in pseudopotential calculations: Application to the Rb2 and Cs2 molecules

P. Millié, J. Daudey, M. Foucrault, 1992 .

The conflict between hole delocalisation and static plus dynamic polarisation in molecular cations: illustration on Mgn+ clusters

J. Malrieu, J. Daudey, G. Durand, 1988 .

Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: spectroscopy of the copper atom.

M. Caffarel, J. Heully, J. Daudey, 2005, The Journal of chemical physics.

Theoretical study of the electronic states of calcium and calcium hydride

J. Malrieu, G. Jeung, J. Daudey, 1983 .

Accurate ab initio study on the spectroscopy of Ag and Ag+ including spin-orbit couplings aimed at molecular calculations

T. Leininger, C. Teichteil, J. Daudey, 2001 .

Nonadditivity and the stability of Ag3. A multireference configuration interaction study

M. E. Ruiz, O. Novaro, J. Daudey, 1990 .

Decisive role of π conjugation in the central bond length shortening of butadiene

G. Trinquier, J. Malrieu, J. Barthelat, 1980 .

Stabilization of a π double bond between two boron atoms: A theoretical approach

J. Barthelat, J. Daudey, C. Jouany, 1987 .

The use of pseudopotentials for the study of cation-ligand and intermolecular interactions

J. W. Moskowitz, N. Gresh, A. Pullman, 2009 .

Electronic structure of the {Pd Cl4}2- ion

M. E. Ruiz, O. Novaro, J. Daudey, 1982 .

Comparative studies of the spectroscopy of CuCl2: DFT versus standard ab initio approaches.

A. Vela, R. Poteau, J. Daudey, 2005, The Journal of chemical physics.

Ab initio study on the spectroscopy of CuCl2. II. Benchmark calculations on the X 2Πg-C 2Δg and X 2Πg-D 2Δg transitions

J. Daudey, A. Ramírez‐Solís, 2005 .

Ab initio study on the spectroscopy of CuCl2. I. Benchmark calculations on the X 2Πg–2Σg+ transition

J. Daudey, A. Ramírez‐Solís, 2004 .

Ab initio direct calculation of the singlet-triplet separation in cupric acetate hydrate dimer

J. Malrieu, J. Daudey, P. Cassoux, 1981 .

Theoretical data on the multicoordination of phosphorus and arsenic

G. Trinquier, J. Daudey, G. Caruana, 1984 .

Theoretical study of the lowest states of CsH and Cs2

J. Malrieu, G. Jeung, F. Spiegelmann, 1983 .

Singly and doubly charged clusters of (S2) metals. Ab initio and model calculations on Mg+n and Mgn++n(n ≤ 5)

J. Malrieu, J. Daudey, G. Durand, 1986 .

Quantum Chemistry in Front of Symmetry-Breakings

J. Malrieu, J. Daudey, 1996 .

Perturbative ab initio calculations of intermolecular energies. II. The He...He problem

J. Malrieu, J. Daudey, O. Rojas, 1974 .

Convergence of an improved CIPSI algorithm

Stefano Evangelisti, Jean-Paul Malrieu, Jean-Pierre Daudey, 1983 .

Theoretical investigations of the electronic spectra of ZnCH3. Analysis of spin-orbit coupling and Jahn-Teller effect

C. Jamorski, C. Teichteil, J. Daudey, 1993 .

Theoretical study of the atomic spectra of the calcium atom

J. Daudey, A. Boutalib, 1992 .

On the dissociation energy of Cu2 and CuH using a differential correlation approach

M. Merchán, I. Nebot-Gil, J. Daudey, 1990 .

Multiconfigurational self‐consistent field–multireference configuration interaction study of the spectroscopy of CuI including spin–orbit couplings

C. Teichteil, J. Daudey, A. Solís, 1990 .

Theoretical calculation of transition energies of low-lying electronic states of the CuCl molecule

J. Daudey, A. Ramírez‐Solís, 1990 .

Theoretical study of the spectroscopy of low-lying electronic states of the CuF molecule

J. Daudey, A. Ramírez‐Solís, 1989 .

Variational calculation of small energy differences. The singlet-triplet gap in [Cu2Cl6]2−

R. Caballol, J. Daudey, J. Miralles, 1992 .

Direct theoretical ab initio calculations in exchange coupled copper(II) dimers: Influence of the choice of the atomic basis set on the singlet–triplet splitting in modeled and real copper dimers

W. Haase, J. Daudey, H. Astheimer, 1985 .

Ab initio calculation of the ferromagnetic interaction in a copper-vanadyl oxide (CuIIVIIO) heterodinuclear system

P. Karafiloglou, J. Daudey, P. Loth, 1988 .

Ab initio direct calculation of the singlet-triplet splitting in a .mu.-oxalato copper(II) binuclear complex

M. Verdaguer, Y. Journaux, M. Charlot, 1984 .

Berry pseudorotation mechanism for the interpretation of the 19F NMR spectrum in PF5 by ab initio molecular dynamics simulations.

L. Maron, C. Raynaud, F. Jolibois, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

Theoretical Ab-Initio Approach of Exchange Coupling in Weakly Interacting Dimers

J. Malrieu, J. Daudey, P. Loth, 1985 .

An initio Calculation of the Ferromagnetic Interaction in a Cu(II)V(II)O Heterodinuclear System (I).

P. Karafiloglou, J. Daudey, P. Loth, 1988 .

AB INITIO DIRECT CALCULATION OF THE SINGLET-TRIPLET SPLITTING IN A μ-OXALATO COPPER(II) BINUCLEAR COMPLEX

M. Verdaguer, Y. Journaux, M. Charlot, 1985 .

Perturbative ab initio calculations of intermolecular energies. III. The water dimer

J. Daudey, 1974 .

Theoretical calculations on niobium and tantalum trihydride complexes. Relations with the problem of quantum mechanical exchange coupling

B. Chaudret, J. Barthelat, J. Daudey, 1991 .

He I and He II photoelectron spectra and pseudopotential ab initio calculations of some tetracoordinated tin(IV) derivatives

R. Bertoncello, G. Granozzi, U. Russo, 1986 .

Perturbative ab initio calculations of intermolecular energies. I. Method

P. Claverie, J. Malrieu, J. Daudey, 1974 .

How does the PCILO Method Take Advantage of Localization

J. Malrieu, J. Daudey, 1976 .

Extent of charge separation in suddenly polarized twisted excited states of linear polyenes

J. Malrieu, J. Langlet, F. Momicchioli, 1977 .

A microscopic model for the calculation of solvent effects on molecular electronic spectra. Transition energy shifts and polarizabilities of excited states of benzene

J. Daudey, M. Mantione, 1970 .

An attempt to approach the solutions of the N-electron CNDO hamiltonian for conformational studies of conjugated systems

J. Malrieu, J. Langlet, J. Daudey, 1977 .

Direct determination of effective Hamiltonians by wave-operator methods. II. Application to effective-spin interactions inπ-electron systems

Daniel Maynau, Jean-Paul Malrieu, Ph. Durand, 1983 .

AB initio study of the regular polyhedral molecules N4, P4, As4, N8, P8 and As8

Jean-Paul Malrieu, Georges Trinquier, Jean-Pierre Daudey, 1981 .

Ab Initio Study of the Structures and π* ← n Electronic Transition in Formic Acid−(Water)n (n = 3, 4, and 5) Hydrogen Bonded Complexes

J. Ferrero, G. Velardez, J. Daudey, 2001 .

Size-consistent self-consistent truncated or selected configuration interaction

Jean-Paul Malrieu, Jean-Pierre Daudey, J. Malrieu, 1993 .

Theoretical ab initio and UV-PES study of the M(CO)3-butadiene interaction in bicyclic polyene complexes

D. Ajó, G. Granozzi, J. Daudey, 1985 .

Doubly charged cation representation by pseudopotentials and its performance in predicting water-cation interactions

E. Oliveros, J. Barthelat, J. Daudey, 1982 .

Theoretical study of the excited states of the heavier alkali dimers. I. The RbCs molecule

F. Spiegelmann, T. Gustavsson, J. Daudey, 1989 .

Theoretical study of the potential curves for the Mg-Ar system: Application of a non-symmetric approach for the calculation of dispersion energies

J. Daudey, M. Hliwa, 1988 .

Theoretical study of the lowest electronic states of CaH and CaH+ molecules

M. E. Mouhtadi, J. Daudey, A. Boutalib, 1992 .

The effect of dynamical correlation on the valence wavefunction of molecules: Dressed complete active space self-consistent field calculations

J. Malrieu, A. Clotet, J. Rubio, 1990 .

Ab initio molecular dynamics: Plane waves vs. local basis: The role of energy cutoff on the convergence of molecular properties

L. Maron, C. Raynaud, F. Jolibois, 2005 .

Intermediate Hamiltonians as a new class of effective Hamiltonians

Jean-Paul Malrieu, Ph. Durand, Jean-Pierre Daudey, 1985 .

Inclusion of core‐valence correlation effects in pseudopotential calculations. I. Alkali atoms and diatoms

J. Malrieu, G. Jeung, J. Daudey, 1982 .

Empirical and Theoretical Partitions of the Molecular Energy into Local Contributions: Additive Systematic and Conformational Problems

J. Malrieu, J. Daudey, O. Rojas, 1975 .

Studies of solvent effects

P. Claverie, B. Pullman, J. Langlet, 1977 .

Studies of solvent effects. 1. Discrete, continuum, and discrete-continuum models and their comparison for some simple cases: ammonium(1+) ion, methanol, and substituted ammonium(1+) ion

P. Claverie, Bernard Pullman, M. Huron, 1978 .

Inclusion of core-valence correlation effects in pseudopotential calculations. II. K2 and KH lowest Σ+ potential curves from valence-correlated wavefunctions

J. Malrieu, G. Jeung, J. Daudey, 1983 .

Theoretical study of the lowest potential curves of NaK

J. Malrieu, G. Jeung, J. Daudey, 1983 .

Localized ab inito analysis of an electrocyclic reaction

J. Malrieu, J. Langlet, J. Daudey, 1974 .

Atomic calculations with an effective one-body potential

M. Berrondo, J. Daudey, 1981 .

Charge-transfer correction for improved time-dependent local density approximation excited-state potential energy curves: Analysis within the two-level model with illustration for H2 and LiH

F. Gadéa, D. Salahub, M. E. Casida, 2000 .

Reconsidering Car–Parrinello molecular dynamics using direct propagation of molecular orbitals developed upon Gaussian type atomic orbitals

L. Maron, C. Raynaud, F. Jolibois, 2004 .

Upon the Chemical Origin of Exchange Couplings in d2 Systems

B. Chaudret, H. Limbach, S. Sabo-Etienne, 1995 .

Ab initio molecular orbital study of the catalytic exchange reaction between hydrogen and sodium amide

Estela Blaisten-Barojas, O. Novaro, J. Pineda, 1979, The Journal of Chemical Physics.

PCILON. perturbative configuration interaction using localized orbitals and numerical integration. I. Numerical integration techniques for the calculation of Hamiltonian matrix elements between localized orbitals

S. Diner, J. Daudey, 1972 .

[Cp2Ta(.eta.2-H2)(CO)]BF4: The First Thermally Stable Group 5 Dihydrogen Complex

B. Chaudret, S. Sabo-Etienne, J. Barthelat, 1994 .

Theoretical study of Ln(III) complexes with polyaza-aromatic ligands: geometries of [LnL(H2O)n]3+ complexes and successes and failures of TD-DFT.

R. Poteau, C. Rabbe, J. Daudey, 2005, The journal of physical chemistry. A.

Quantum chemistry-based interpretations on the lowest triplet state of luminescent lanthanides complexes. Part 2. Influence of the electrostatic interactions on the triplet state energy of terbium complexes

R. Poteau, L. Maron, J. Azéma, 2005 .

Theoretical study on a reaction pathway for the catalytic hydrogenation of olefins by palladium complexes

M. E. Ruiz, O. Novaro, G. Jeung, 1982 .

Direct determination of localized SCF orbitals

J. P. Daudey, J. Daudey, 1974 .

Convergence of multibody expansions for alkaline earth metals. Contrast between magnesium and beryllium clusters

O. Novaro, M. Berrondo, J. Daudey, 1979 .

Multireference self‐consistent size‐consistent singles and doubles configuration interaction for ground and excited states

J. Malrieu, R. Caballol, J. Daudey, 1994 .

Use of pseudopotentials for the analysis of the non-additivity of short-range intermolecular interactions

O. Novaro, M. Berrondo, J. Daudey, 1979 .

Effective Group Potentials. 1. Method

Jean-Pierre Daudey, Romuald Poteau, Fabienne Alary, 2001 .

Effective Group Potentials. 2. Extraction and Transferability for Chemical Groups Involved in Covalent or Donor-Acceptor Bonds

J. Heully, R. Poteau, J. Daudey, 2001 .

1,4- vs 1,3-prototropic mechanism for intramolecular double proton transfer reaction in monothiooxalic acid. Theoretical investigation of potential energy surface.

L. Maron, C. Raynaud, F. Jolibois, 2005, The journal of physical chemistry. A.

Effective group potentials: a powerful tool for hybrid QM/MM methods?

J. Heully, R. Poteau, J. Daudey, 2003 .

The Electronic Structure of Transition Metal Atoms and Diatoms Through Pseudopotential Approaches

J. Malrieu, M. Pélissier, G. Jeung, 1986 .

Static, statistical, and dynamical properties of small sodium clusters

R. Poteau, J. Daudey, F. Spiegelmann, 1993 .

New Effective Potentials Extraction Method for the Interaction between Cations and Water

Y. Sanejouand, X. Periole, I. Ortega‐Blake, 1998 .

Simple Two-Body Cation−Water Interaction Potentials Derived from ab Initio Calculations. Comparison to Results Obtained with an Empirical Approach

Y. Sanejouand, X. Periole, J. Daudey, 1997 .